2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole

C12H13ClN2O — CID 43513294

IUPAC2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole
SMILESClCCCc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C12H13ClN2O/c13-8-4-7-11-14-15-12(16-11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyHSXIRAAJATWTDW-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.83
Rot. Bonds5

About 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole

2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole (PubChem CID 43513294) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole
PubChem CID43513294
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole
SMILESClCCCc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C12H13ClN2O/c13-8-4-7-11-14-15-12(16-11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2
InChIKeyHSXIRAAJATWTDW-UHFFFAOYSA-N
XLogP2.83
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole (CID 43513294) is 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole is ClCCCc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole?
The InChIKey is HSXIRAAJATWTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-8-4-7-11-14-15-12(16-11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2.
What are the key properties of 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole?
2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole has a molecular weight of 236.70 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(3-chloropropyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43513294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).